ACCESSION: MSBNK-Eawag-EQ279454
RECORD_TITLE: Losartan; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2794

CH$NAME: Losartan
CH$NAME: [2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₃ClN₆O
CH$EXACT_MASS: 421.15436
CH$SMILES: Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC
CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
CH$LINK: CAS 114798-26-4
CH$LINK: CHEBI 6541
CH$LINK: KEGG C07072
CH$LINK: PUBCHEM CID:3961
CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3824
CH$LINK: COMPTOX DTXSID7023227

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 421.1545
MS$FOCUSED_ION: PRECURSOR_M/Z 421.1549
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0900000000-af470646c547613f82a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0345 C6H5O- 1 93.0346 -0.52
  100.9911 C3H2ClN2- 1 100.9912 -0.98
  113.999 C4H3ClN2- 2 113.999 -0.21
  127.0068 C5H4ClN2- 2 127.0068 -0.07
  140.0146 C6H5ClN2- 2 140.0147 -0.53
  141.9937 C5H3ClN2O- 1 141.9939 -1.96
  145.9888 C4H3ClN2O2- 1 145.9889 -0.16
  155.0018 C6H4ClN2O- 1 155.0018 0.3
  155.0382 C7H8ClN2- 2 155.0381 0.52
  157.0538 C7H10ClN2- 2 157.0538 -0.12
  164.0632 C13H8- 1 164.0631 0.37
  165.0708 C13H9- 1 165.071 -0.93
  169.0534 C8H10ClN2- 2 169.0538 -2.6
  177.071 C14H9- 1 177.071 0.2
  178.0788 C14H10- 1 178.0788 0.06
  179.0866 C14H11- 1 179.0866 -0.08
  180.0582 C13H8O- 2 180.0581 0.65
  185.0487 C8H10ClN2O- 1 185.0487 -0.02
  187.0643 C8H12ClN2O- 1 187.0644 -0.34
  192.0577 C14H8O- 2 192.0581 -1.79
  193.0658 C14H9O- 2 193.0659 -0.67
  195.0815 C14H11O- 2 195.0815 -0.2
  215.0613 C15H7N2- 1 215.0615 -0.8
  216.0815 C16H10N- 1 216.0819 -1.73
  229.0771 C16H9N2- 1 229.0771 0.04
  229.0894 C17H11N- 1 229.0897 -1.08
  230.0976 C17H12N- 1 230.0975 0.47
  241.0774 C17H9N2- 1 241.0771 1.15
  255.0926 C18H11N2- 1 255.0928 -0.75
  256.1 C18H12N2- 1 256.1006 -2.17
  269.1085 C19H13N2- 1 269.1084 0.4
  272.1443 C20H18N- 1 272.1445 -0.78
  277.0537 C17H10ClN2- 2 277.0538 -0.29
  291.0695 C18H12ClN2- 2 291.0694 0.28
  297.1396 C21H17N2- 1 297.1397 -0.41
  320.1076 C20H17ClN2- 2 320.1086 -3.14
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  93.0345 75140.3 2
  100.9911 60294 2
  113.999 3739438.2 137
  127.0068 27180626 999
  140.0146 308049.2 11
  141.9937 169739.9 6
  145.9888 106817.4 3
  155.0018 245031.9 9
  155.0382 411022.7 15
  157.0538 10840696 398
  164.0632 35065.8 1
  165.0708 344783.3 12
  169.0534 109197.4 4
  177.071 150472.9 5
  178.0788 359469 13
  179.0866 4839032.5 177
  180.0582 198301.5 7
  185.0487 344170 12
  187.0643 2424067.8 89
  192.0577 32533.3 1
  193.0658 997264.8 36
  195.0815 447074 16
  215.0613 72792.5 2
  216.0815 172272.3 6
  229.0771 100584.6 3
  229.0894 104413.9 3
  230.0976 122526.8 4
  241.0774 166513.4 6
  255.0926 204730.3 7
  256.1 32575.9 1
  269.1085 32868.6 1
  272.1443 187840.1 6
  277.0537 232314.8 8
  291.0695 638313.8 23
  297.1396 30118.7 1
  320.1076 27855.3 1
//